2-[4-[[[(3S,5R)-3,5-dimethyl-1-adamantyl]amino]methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide

C30H40N2O3 — CID 51992982

IUPAC2-[4-[[[(3S,5R)-3,5-dimethyl-1-adamantyl]amino]methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
SMILESCCOc1cc(CNC23CC4C[C@@](C)(C2)C[C@](C)(C4)C3)ccc1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C30H40N2O3/c1-5-34-26-12-22(8-11-25(26)35-17-27(33)32-24-9-6-21(2)7-10-24)16-31-30-15-23-13-28(3,19-30)18-29(4,14-23)20-30/h6-12,23,31H,5,13-20H2,1-4H3,(H,32,33)/t23?,28-,29+,30?
InChIKeyKMPXKBUDPDHCIA-IIKNGSQCSA-N
MW476.66 g/mol
LogP6.25
Rot. Bonds9

About 2-[4-[[[(3S,5R)-3,5-dimethyl-1-adamantyl]amino]methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide

2-[4-[[[(3S,5R)-3,5-dimethyl-1-adamantyl]amino]methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 51992982) has the molecular formula C30H40N2O3 and a molecular weight of 476.66 g/mol. Its IUPAC name is 2-[4-[[[(3S,5R)-3,5-dimethyl-1-adamantyl]amino]methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[[[(3S,5R)-3,5-dimethyl-1-adamantyl]amino]methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
PubChem CID51992982
Molecular FormulaC30H40N2O3
Molecular Weight476.66 g/mol
Exact Mass476.30
IUPAC Name2-[4-[[[(3S,5R)-3,5-dimethyl-1-adamantyl]amino]methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
SMILESCCOc1cc(CNC23CC4C[C@@](C)(C2)C[C@](C)(C4)C3)ccc1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C30H40N2O3/c1-5-34-26-12-22(8-11-25(26)35-17-27(33)32-24-9-6-21(2)7-10-24)16-31-30-15-23-13-28(3,19-30)18-29(4,14-23)20-30/h6-12,23,31H,5,13-20H2,1-4H3,(H,32,33)/t23?,28-,29+,30?
InChIKeyKMPXKBUDPDHCIA-IIKNGSQCSA-N
XLogP6.25
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.66
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-[[[(3S,5R)-3,5-dimethyl-1-adamantyl]amino]methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide with MolForge

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Related Compounds

2-[2-bromo-4-[[[(3S,5R)-3,5-dimethyl-1-adamantyl]amino]methyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 124546901
2-[5-chloro-4-[[(3,5-dimethyl-1-adamantyl)amino]methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66531987
(3S,5R)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-3,5-dimethyladamantan-1-amine
CID 40722157
2-[2-ethoxy-4-(methylaminomethyl)phenoxy]-N-(4-methylphenyl)acetamide
CID 19589313
2-[4-[(cyclopentylamino)methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 2986953
2-[4-[(4-acetamidoanilino)methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66539076
2-[[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]acetic acid
CID 66528287
(3S,5R)-N-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-3,5-dimethyladamantan-1-amine
CID 51992508
(3S,5R)-N-[(3-bromo-4-ethoxyphenyl)methyl]-3,5-dimethyladamantan-1-amine
CID 41495393
2-[4-[[[(2S)-butan-2-yl]amino]methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 51993011
2-[4-[(2,5-dichloroanilino)methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66539468
2-[2-ethoxy-4-[(1,2,4-triazol-4-ylamino)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 66539158

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[(3S,5R)-3,5-dimethyl-1-adamantyl]amino]methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[4-[[[(3S,5R)-3,5-dimethyl-1-adamantyl]amino]methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide (CID 51992982) is 2-[4-[[[(3S,5R)-3,5-dimethyl-1-adamantyl]amino]methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-[[[(3S,5R)-3,5-dimethyl-1-adamantyl]amino]methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[4-[[[(3S,5R)-3,5-dimethyl-1-adamantyl]amino]methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide is CCOc1cc(CNC23CC4C[C@@](C)(C2)C[C@](C)(C4)C3)ccc1OCC(=O)Nc1ccc(C)cc1.
What is the InChIKey of 2-[4-[[[(3S,5R)-3,5-dimethyl-1-adamantyl]amino]methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide?
The InChIKey is KMPXKBUDPDHCIA-IIKNGSQCSA-N. The full InChI is InChI=1S/C30H40N2O3/c1-5-34-26-12-22(8-11-25(26)35-17-27(33)32-24-9-6-21(2)7-10-24)16-31-30-15-23-13-28(3,19-30)18-29(4,14-23)20-30/h6-12,23,31H,5,13-20H2,1-4H3,(H,32,33)/t23?,28-,29+,30?.
What are the key properties of 2-[4-[[[(3S,5R)-3,5-dimethyl-1-adamantyl]amino]methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide?
2-[4-[[[(3S,5R)-3,5-dimethyl-1-adamantyl]amino]methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 476.66 g/mol, XLogP of 6.25, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[(3S,5R)-3,5-dimethyl-1-adamantyl]amino]methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 51992982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).